2-amino-4-(2-methoxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile

C32H33N3O5 — CID 45487064

IUPAC2-amino-4-(2-methoxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOc1cc(N2C(N)=C(C#N)C(c3c(OC)ccc4ccccc34)C3=C2CC(C)(C)CC3=O)cc(OC)c1OC
InChIInChI=1S/C32H33N3O5/c1-32(2)15-22-29(23(36)16-32)28(27-20-10-8-7-9-18(20)11-12-24(27)37-3)21(17-33)31(34)35(22)19-13-25(38-4)30(40-6)26(14-19)39-5/h7-14,28H,15-16,34H2,1-6H3
InChIKeyFDOOGXOOASUMCP-UHFFFAOYSA-N
MW539.63 g/mol
LogP5.82
Rot. Bonds6

About 2-amino-4-(2-methoxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-4-(2-methoxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 45487064) has the molecular formula C32H33N3O5 and a molecular weight of 539.63 g/mol. Its IUPAC name is 2-amino-4-(2-methoxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2-methoxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID45487064
Molecular FormulaC32H33N3O5
Molecular Weight539.63 g/mol
Exact Mass539.24
IUPAC Name2-amino-4-(2-methoxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOc1cc(N2C(N)=C(C#N)C(c3c(OC)ccc4ccccc34)C3=C2CC(C)(C)CC3=O)cc(OC)c1OC
InChIInChI=1S/C32H33N3O5/c1-32(2)15-22-29(23(36)16-32)28(27-20-10-8-7-9-18(20)11-12-24(27)37-3)21(17-33)31(34)35(22)19-13-25(38-4)30(40-6)26(14-19)39-5/h7-14,28H,15-16,34H2,1-6H3
InChIKeyFDOOGXOOASUMCP-UHFFFAOYSA-N
XLogP5.82
TPSA107.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-4-(2-methoxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 3379028
(4S)-2-amino-4-(2-chlorophenyl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 2222121
4-[2-amino-3-cyano-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzenesulfonamide
CID 24788147
(4R)-2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 40732396
(4S)-2-amino-1-(4-bromophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 2304434
(4R)-2-amino-1-(4-bromophenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 2304435
2-amino-4-(4-ethylphenyl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile;ethanol
CID 90484539
(4S)-2-amino-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-4-thiophen-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1248026
(4R)-2-amino-4-(4-fluorophenyl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1041356
(4S)-2-amino-1-(dimethylamino)-7,7-dimethyl-4-naphthalen-1-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1267371
2-amino-4-[3-[(4-methoxyphenoxy)methyl]-2,5-dimethylphenyl]-7,7-dimethyl-1-naphthalen-1-yl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4575778
2-amino-4-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3157948

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-methoxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(2-methoxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 45487064) is 2-amino-4-(2-methoxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2-methoxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2-methoxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile is COc1cc(N2C(N)=C(C#N)C(c3c(OC)ccc4ccccc34)C3=C2CC(C)(C)CC3=O)cc(OC)c1OC.
What is the InChIKey of 2-amino-4-(2-methoxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is FDOOGXOOASUMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O5/c1-32(2)15-22-29(23(36)16-32)28(27-20-10-8-7-9-18(20)11-12-24(27)37-3)21(17-33)31(34)35(22)19-13-25(38-4)30(40-6)26(14-19)39-5/h7-14,28H,15-16,34H2,1-6H3.
What are the key properties of 2-amino-4-(2-methoxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-4-(2-methoxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 539.63 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-methoxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-1-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 45487064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).